11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid

C17H15ClN4O3 — CID 122540246

IUPAC11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid
SMILESCOc1ccc(-c2cn3c4c(nc3cc2Cl)CCCN4C(=O)O)cn1
InChIInChI=1S/C17H15ClN4O3/c1-25-15-5-4-10(8-19-15)11-9-22-14(7-12(11)18)20-13-3-2-6-21(16(13)22)17(23)24/h4-5,7-9H,2-3,6H2,1H3,(H,23,24)
InChIKeyJPIWVJXLTILCMX-UHFFFAOYSA-N
MW358.79 g/mol
LogP3.49
Rot. Bonds2

About 11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid

11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid (PubChem CID 122540246) has the molecular formula C17H15ClN4O3 and a molecular weight of 358.79 g/mol. Its IUPAC name is 11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid.

Molecular Properties

Compound Name11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid
PubChem CID122540246
Molecular FormulaC17H15ClN4O3
Molecular Weight358.79 g/mol
Exact Mass358.08
IUPAC Name11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid
SMILESCOc1ccc(-c2cn3c4c(nc3cc2Cl)CCCN4C(=O)O)cn1
InChIInChI=1S/C17H15ClN4O3/c1-25-15-5-4-10(8-19-15)11-9-22-14(7-12(11)18)20-13-3-2-6-21(16(13)22)17(23)24/h4-5,7-9H,2-3,6H2,1H3,(H,23,24)
InChIKeyJPIWVJXLTILCMX-UHFFFAOYSA-N
XLogP3.49
TPSA79.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.79
LogP ≤ 53.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid with MolForge

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Related Compounds

11-chloro-3-[2-(difluoromethoxy)phenyl]-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 122540227
12-(1-methylpyrazol-4-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid
CID 134328738
4-(6-methoxy-3-pyridinyl)-2,8-diazatricyclo[7.5.0.02,7]tetradeca-1(9),3,5,7-tetraen-14-one
CID 118152407
11-chloro-12-(2-methoxypyrimidin-5-yl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene
CID 122549538
3-chloro-5-(6-methoxy-3-pyridinyl)benzoic acid
CID 114020568
2-[2-[3-chloro-4-(6-methoxy-3-pyridinyl)phenyl]acetyl]cyclopentene-1-carboxylic acid
CID 58076308
2-(6-methoxy-3-pyridinyl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazole
CID 126832344
3-hydroxy-4-(6-methoxy-3-pyridinyl)benzoic acid
CID 114103385
3-(6-methoxy-3-pyridinyl)-5-(4-methylpiperazin-1-yl)sulfonylbenzoic acid
CID 56877298
4-chloro-5-(6-methoxy-3-pyridinyl)pyrimidine
CID 105371014
2-(6-methoxy-3-pyridinyl)-4-(trifluoromethyl)-1,3-thiazole-5-carboxylic acid
CID 68770175
6-(6-methoxy-3-pyridinyl)-2,4-dimethylpyridine-3-carboxylic acid
CID 163318387

Frequently Asked Questions

What is the IUPAC name of 11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid?
The IUPAC name of 11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid (CID 122540246) is 11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid.
What is the SMILES notation for 11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid?
The canonical SMILES for 11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid is COc1ccc(-c2cn3c4c(nc3cc2Cl)CCCN4C(=O)O)cn1.
What is the InChIKey of 11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid?
The InChIKey is JPIWVJXLTILCMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H15ClN4O3/c1-25-15-5-4-10(8-19-15)11-9-22-14(7-12(11)18)20-13-3-2-6-21(16(13)22)17(23)24/h4-5,7-9H,2-3,6H2,1H3,(H,23,24).
What are the key properties of 11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid?
11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid has a molecular weight of 358.79 g/mol, XLogP of 3.49, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 11-chloro-12-(6-methoxy-3-pyridinyl)-1,3,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraene-3-carboxylic acid is sourced from PubChem (CID 122540246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).